2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

C22H27FN2O3 — CID 11909904

IUPAC2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)NCc1ccco1
InChIInChI=1S/C22H27FN2O3/c23-17-8-6-16(7-9-17)21-19-5-1-2-10-22(19,27)11-12-25(21)15-20(26)24-14-18-4-3-13-28-18/h3-4,6-9,13,19,21,27H,1-2,5,10-12,14-15H2,(H,24,26)/t19-,21-,22-/m0/s1
InChIKeySIJLVETUHYQUHQ-BVSLBCMMSA-N
MW386.47 g/mol
LogP3.40
Rot. Bonds5

About 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 11909904) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID11909904
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)NCc1ccco1
InChIInChI=1S/C22H27FN2O3/c23-17-8-6-16(7-9-17)21-19-5-1-2-10-22(19,27)11-12-25(21)15-20(26)24-14-18-4-3-13-28-18/h3-4,6-9,13,19,21,27H,1-2,5,10-12,14-15H2,(H,24,26)/t19-,21-,22-/m0/s1
InChIKeySIJLVETUHYQUHQ-BVSLBCMMSA-N
XLogP3.40
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6576280
2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6588663
2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 4584998
2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 4555854
2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 11907489
3-[(2R)-2-(4-fluorophenyl)piperidin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 95120065
2-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 128972858
2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 42814442
(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7546059
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-benzylacetamide
CID 51704770
ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 7177214
2-[(2R)-2-ethylpiperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 94775933

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide (CID 11909904) is 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide is O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)NCc1ccco1.
What is the InChIKey of 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SIJLVETUHYQUHQ-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H27FN2O3/c23-17-8-6-16(7-9-17)21-19-5-1-2-10-22(19,27)11-12-25(21)15-20(26)24-14-18-4-3-13-28-18/h3-4,6-9,13,19,21,27H,1-2,5,10-12,14-15H2,(H,24,26)/t19-,21-,22-/m0/s1.
What are the key properties of 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 386.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 11909904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).